2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile

C24H23N2O+ — CID 170253621

IUPAC2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile
SMILESCc1cc(C#N)c2oc3c(-c4cccc[n+]4C)c(C)cc(C(C)C)c3c2c1
InChIInChI=1S/C24H23N2O/c1-14(2)18-12-16(4)21(20-8-6-7-9-26(20)5)24-22(18)19-11-15(3)10-17(13-25)23(19)27-24/h6-12,14H,1-5H3/q+1
InChIKeyAOYXPLXBWJVPOI-UHFFFAOYSA-N
MW355.46 g/mol
LogP5.69
Rot. Bonds2

About 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile

2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile (PubChem CID 170253621) has the molecular formula C24H23N2O+ and a molecular weight of 355.46 g/mol. Its IUPAC name is 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile
PubChem CID170253621
Molecular FormulaC24H23N2O+
Molecular Weight355.46 g/mol
Exact Mass355.18
IUPAC Name2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile
SMILESCc1cc(C#N)c2oc3c(-c4cccc[n+]4C)c(C)cc(C(C)C)c3c2c1
InChIInChI=1S/C24H23N2O/c1-14(2)18-12-16(4)21(20-8-6-7-9-26(20)5)24-22(18)19-11-15(3)10-17(13-25)23(19)27-24/h6-12,14H,1-5H3/q+1
InChIKeyAOYXPLXBWJVPOI-UHFFFAOYSA-N
XLogP5.69
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170253625
3,6-dimethyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616188
2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043460
2,6-dimethyl-1-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 154616082
7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile
CID 170253885
7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252622
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170252370
2-[2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043398
8-fluoro-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616187
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-5-carbonitrile
CID 154615999
6-isocyano-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615732

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile?
The IUPAC name of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile (CID 170253621) is 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile.
What is the SMILES notation for 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile?
The canonical SMILES for 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile is Cc1cc(C#N)c2oc3c(-c4cccc[n+]4C)c(C)cc(C(C)C)c3c2c1.
What is the InChIKey of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile?
The InChIKey is AOYXPLXBWJVPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2O/c1-14(2)18-12-16(4)21(20-8-6-7-9-26(20)5)24-22(18)19-11-15(3)10-17(13-25)23(19)27-24/h6-12,14H,1-5H3/q+1.
What are the key properties of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile?
2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile has a molecular weight of 355.46 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile is sourced from PubChem (CID 170253621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).